LIST |
|
| LIST {integer} {integer} .. {integer}
|
| Specifies a list of atoms to thermostat.
|
| This required keyword expects a list of integers, and may repeat |
MOLNAME |
|
| MOLNAME WAT MEOH
|
| Specifies the name of the molecules to thermostat
|
| This required keyword expects a list of words, and may repeat |
| variants: SEGNAME |
MM_SUBSYS |
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| MM_SUBSYS (NONE|ATOMIC|MOLECULAR)
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| In a QM/MM run all MM atoms are specified as a whole ensemble to be thermostated
|
| This required keyword expects a keyword. Default value: NONE
|
| valid keywords: NONE : Thermostat nothing
ATOMIC : Only the MM atoms itself
MOLECULAR : The full molecule/residue that contains a MM atom
|
| variants: PROTEIN |
QM_SUBSYS |
|
| QM_SUBSYS (NONE|ATOMIC|MOLECULAR)
|
| In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated
|
| This required keyword expects a keyword. Default value: NONE
|
| valid keywords: NONE : Thermostat nothing
ATOMIC : Only the QM atoms itself
MOLECULAR : The full molecule/residue that contains a QM atom
|